data_4000470 _journal_name_full 'Chemistry of Materials' _journal_year 2004 _chemical_formula_sum 'Ba2 Sn Te5' _chemical_formula_weight 1031.37 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.6791(5) _cell_length_b 13.1696(7) _cell_length_c 27.5957(15) _cell_angle_alpha 90.00 _cell_angle_beta 91.5850(10) _cell_angle_gamma 90.00 _cell_volume 3516.3(3) _cell_formula_units_Z 12 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 5.845 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5064 _exptl_absorpt_coefficient_mu 20.889 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.79 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_process_details sadabs _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 28824 _diffrn_reflns_av_R_equivalents 0.0518 _diffrn_reflns_av_sigmaI/netI 0.0671 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 30.00 _reflns_number_total 10248 _reflns_number_gt 7667 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0185P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.000112(5) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 10248 _refine_ls_number_parameters 218 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0823 _refine_ls_R_factor_gt 0.0578 _refine_ls_wR_factor_ref 0.0958 _refine_ls_wR_factor_gt 0.0880 _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_restrained_S_all 1.077 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ba1 Ba 0.00133(7) 0.19191(5) 0.46323(3) 0.01572(15) Uani 1 1 d . . . Ba2 Ba 0.49347(7) 0.18288(5) 0.46411(3) 0.01505(15) Uani 1 1 d . . . Ba3 Ba 0.99521(8) 0.17597(5) 0.12860(3) 0.01602(15) Uani 1 1 d . . . Ba4 Ba 0.50011(7) 0.03983(5) 0.30062(3) 0.01472(15) Uani 1 1 d . . . Ba5 Ba 0.99851(7) 0.04143(5) 0.29863(3) 0.01534(15) Uani 1 1 d . . . Ba6 Ba 0.50287(7) 0.18107(5) 0.13027(3) 0.01568(15) Uani 1 1 d . . . Te1 Te 0.74266(8) 0.18634(6) 0.37081(3) 0.01600(17) Uani 1 1 d . . . Te2 Te 0.74530(8) 0.17900(6) 0.03134(3) 0.01687(17) Uani 1 1 d . . . Te3 Te 0.47870(9) 0.20345(6) 0.75755(3) 0.01804(18) Uani 1 1 d . . . Te4 Te 0.25542(8) 0.04672(6) 0.19978(3) 0.01725(17) Uani 1 1 d . . . Te5 Te 0.75363(8) 0.05450(6) 0.20515(3) 0.01615(17) Uani 1 1 d . . . Te6 Te 0.48398(8) 0.07265(6) 0.91204(3) 0.01717(17) Uani 1 1 d . . . Te7 Te 0.25318(8) 0.17499(6) 0.03549(3) 0.01659(17) Uani 1 1 d . . . Te8 Te 0.24180(8) 0.13534(6) 0.65628(3) 0.01749(17) Uani 1 1 d . . . Te9 Te 0.75655(9) 0.00239(6) 0.49916(3) 0.01912(17) Uani 1 1 d . . . Te10 Te 0.02309(10) 0.07474(6) 0.90657(3) 0.0260(2) Uani 1 1 d . . . Te11 Te 0.24464(8) 0.17244(6) 0.36756(3) 0.01604(17) Uani 1 1 d . . . Te12 Te 0.74928(8) 0.13291(6) 0.65682(3) 0.01646(17) Uani 1 1 d . . . Te13 Te 0.96959(9) 0.20745(6) 0.74886(3) 0.01926(18) Uani 1 1 d . . . Te14 Te 0.06216(8) 0.06911(6) 0.58124(3) 0.01637(17) Uani 1 1 d . . . Te15 Te 0.56380(8) 0.06975(6) 0.58115(3) 0.01600(17) Uani 1 1 d . . . Sn1 Sn 0.74012(9) 0.16336(6) 0.80126(3) 0.01781(19) Uani 1 1 d . . . Sn2 Sn 0.24501(9) 0.02843(6) 0.96510(3) 0.01769(18) Uani 1 1 d . . . Sn3 Sn 0.29566(13) 0.13262(7) 0.83697(4) 0.0377(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ba1 0.0145(4) 0.0166(3) 0.0161(4) 0.0005(3) 0.0008(3) -0.0013(3) Ba2 0.0155(4) 0.0147(3) 0.0149(4) 0.0005(3) -0.0007(3) 0.0000(3) Ba3 0.0150(4) 0.0164(3) 0.0167(4) 0.0006(3) 0.0002(3) -0.0020(3) Ba4 0.0147(3) 0.0141(3) 0.0154(4) -0.0003(3) 0.0010(3) 0.0004(3) Ba5 0.0148(4) 0.0147(3) 0.0164(4) 0.0000(3) -0.0013(3) -0.0006(3) Ba6 0.0140(4) 0.0148(3) 0.0182(4) 0.0013(3) -0.0007(3) -0.0002(3) Te1 0.0165(4) 0.0175(4) 0.0140(4) 0.0027(3) -0.0004(3) -0.0007(3) Te2 0.0176(4) 0.0145(4) 0.0185(4) 0.0025(3) -0.0010(3) 0.0011(3) Te3 0.0245(4) 0.0159(4) 0.0137(4) -0.0007(3) -0.0007(3) -0.0005(3) Te4 0.0177(4) 0.0152(4) 0.0188(4) 0.0024(3) -0.0004(3) -0.0004(3) Te5 0.0166(4) 0.0173(4) 0.0145(4) -0.0002(3) -0.0007(3) -0.0021(3) Te6 0.0168(4) 0.0155(4) 0.0193(4) -0.0024(3) 0.0014(3) -0.0007(3) Te7 0.0166(4) 0.0193(4) 0.0138(4) -0.0024(3) -0.0004(3) 0.0007(3) Te8 0.0157(4) 0.0160(4) 0.0208(4) 0.0022(3) 0.0012(3) -0.0001(3) Te9 0.0186(4) 0.0153(4) 0.0232(4) 0.0046(3) -0.0055(3) -0.0027(3) Te10 0.0288(5) 0.0167(4) 0.0319(5) -0.0061(4) -0.0106(4) 0.0035(4) Te11 0.0160(4) 0.0152(4) 0.0169(4) -0.0013(3) 0.0011(3) -0.0023(3) Te12 0.0173(4) 0.0147(4) 0.0176(4) 0.0029(3) 0.0030(3) 0.0019(3) Te13 0.0239(4) 0.0160(4) 0.0181(4) -0.0012(3) 0.0040(4) -0.0033(3) Te14 0.0207(4) 0.0142(4) 0.0143(4) 0.0007(3) 0.0033(3) 0.0013(3) Te15 0.0215(4) 0.0134(4) 0.0132(4) -0.0008(3) 0.0021(3) 0.0004(3) Sn1 0.0221(5) 0.0137(4) 0.0178(4) -0.0031(3) 0.0038(4) -0.0029(3) Sn2 0.0199(4) 0.0136(4) 0.0196(4) -0.0023(3) 0.0013(4) 0.0000(3) Sn3 0.0704(8) 0.0144(4) 0.0271(6) -0.0051(4) -0.0192(6) 0.0076(5)